tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate

C26H31Cl3F6N8O4 — CID 175815217

IUPACtert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)c2c(Cl)nnc(Cl)c21.CC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)c2c(Cl)nnc(NN)c21
InChIInChI=1S/C13H14Cl2F3N3O2.C13H17ClF3N5O2/c1-11(2,3)23-10(22)21-5-12(4,13(16,17)18)6-7(21)9(15)20-19-8(6)14;1-11(2,3)24-10(23)22-5-12(4,13(15,16)17)6-7(22)9(19-18)21-20-8(6)14/h5H2,1-4H3;5,18H2,1-4H3,(H,19,21)
InChIKeyOVPUAIRXKMJCRA-UHFFFAOYSA-N
MW739.93 g/mol
LogP7.35
Rot. Bonds1

About tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate

tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate (PubChem CID 175815217) has the molecular formula C26H31Cl3F6N8O4 and a molecular weight of 739.93 g/mol. Its IUPAC name is tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate
PubChem CID175815217
Molecular FormulaC26H31Cl3F6N8O4
Molecular Weight739.93 g/mol
Exact Mass738.14
IUPAC Nametert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)c2c(Cl)nnc(Cl)c21.CC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)c2c(Cl)nnc(NN)c21
InChIInChI=1S/C13H14Cl2F3N3O2.C13H17ClF3N5O2/c1-11(2,3)23-10(22)21-5-12(4,13(16,17)18)6-7(21)9(15)20-19-8(6)14;1-11(2,3)24-10(23)22-5-12(4,13(15,16)17)6-7(22)9(19-18)21-20-8(6)14/h5H2,1-4H3;5,18H2,1-4H3,(H,19,21)
InChIKeyOVPUAIRXKMJCRA-UHFFFAOYSA-N
XLogP7.35
TPSA148.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.93
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate (CID 175815217) is tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)c2c(Cl)nnc(Cl)c21.CC(C)(C)OC(=O)N1CC(C)(C(F)(F)F)c2c(Cl)nnc(NN)c21.
What is the InChIKey of tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate?
The InChIKey is OVPUAIRXKMJCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2F3N3O2.C13H17ClF3N5O2/c1-11(2,3)23-10(22)21-5-12(4,13(16,17)18)6-7(21)9(15)20-19-8(6)14;1-11(2,3)24-10(23)22-5-12(4,13(15,16)17)6-7(22)9(19-18)21-20-8(6)14/h5H2,1-4H3;5,18H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate?
tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate has a molecular weight of 739.93 g/mol, XLogP of 7.35, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-7-hydrazinyl-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate;tert-butyl 4,7-dichloro-3-methyl-3-(trifluoromethyl)-2H-pyrrolo[2,3-d]pyridazine-1-carboxylate is sourced from PubChem (CID 175815217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).